(3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C16H30O4Si — CID 11438428

IUPAC(3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]2O
InChIInChI=1S/C16H30O4Si/c1-15(2,3)21(6,7)18-10-11-8-9-12(17)14-13(11)19-16(4,5)20-14/h8-9,11-14,17H,10H2,1-7H3/t11-,12+,13-,14+/m1/s1
InChIKeyAQRIUHZWFUSLDF-RQJABVFESA-N
MW314.50 g/mol
LogP3.08
Rot. Bonds3

About (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 11438428) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID11438428
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Name(3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]2O
InChIInChI=1S/C16H30O4Si/c1-15(2,3)21(6,7)18-10-11-8-9-12(17)14-13(11)19-16(4,5)20-14/h8-9,11-14,17H,10H2,1-7H3/t11-,12+,13-,14+/m1/s1
InChIKeyAQRIUHZWFUSLDF-RQJABVFESA-N
XLogP3.08
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 11438428) is (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)C=C[C@@H]2O.
What is the InChIKey of (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is AQRIUHZWFUSLDF-RQJABVFESA-N. The full InChI is InChI=1S/C16H30O4Si/c1-15(2,3)21(6,7)18-10-11-8-9-12(17)14-13(11)19-16(4,5)20-14/h8-9,11-14,17H,10H2,1-7H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 314.50 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 11438428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).